GROMACS is a free and open-source software suite for high-performance molecular dynamics and output analysis. It primarily targets bio-molecular simulations of thousands to millions of atoms, described by particle-based classical mechanics force fields. These simulations integrate the Newtonian equations of motion for billions of time steps, which permits scientists to understand behaviour on experimentally relevant time scales.
Simulations run blazingly fast in GROMACS on all kinds of hardware, including CPUs, GPUs and other accelerators, from laptops to high-performance compute servers to the world’s largest supercomputers. Once the simulation trajectories are complete, the built-in fully-featured analysis suite comes to the fore, to turn the data into scientific insight.
The Copernicus workflow engine is designed to scale the use of GROMACS from individual simulations to dynamic adaptive workflows on cloud or petascale compute hardware.
Use this category to ask any questions about using, understanding or tweaking GROMACS.